1,2-dimethyl-3-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-ium iodide

C12H17IN2O2S — CID 11485790

IUPAC1,2-dimethyl-3-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-ium iodide
SMILESCC1=[N+](C)CCN1S(=O)(=O)c1ccc(C)cc1.[I-]
InChIInChI=1S/C12H17N2O2S.HI/c1-10-4-6-12(7-5-10)17(15,16)14-9-8-13(3)11(14)2;/h4-7H,8-9H2,1-3H3;1H/q+1;/p-1
InChIKeyZZRALASWMVUZIE-UHFFFAOYSA-M
MW380.25 g/mol
LogP-1.94
Rot. Bonds2

About 1,2-dimethyl-3-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-ium iodide

1,2-dimethyl-3-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-ium iodide (PubChem CID 11485790) has the molecular formula C12H17IN2O2S and a molecular weight of 380.25 g/mol. Its IUPAC name is 1,2-dimethyl-3-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-ium iodide.

Molecular Properties

Compound Name1,2-dimethyl-3-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-ium iodide
PubChem CID11485790
Molecular FormulaC12H17IN2O2S
Molecular Weight380.25 g/mol
Exact Mass380.01
IUPAC Name1,2-dimethyl-3-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-ium iodide
SMILESCC1=[N+](C)CCN1S(=O)(=O)c1ccc(C)cc1.[I-]
InChIInChI=1S/C12H17N2O2S.HI/c1-10-4-6-12(7-5-10)17(15,16)14-9-8-13(3)11(14)2;/h4-7H,8-9H2,1-3H3;1H/q+1;/p-1
InChIKeyZZRALASWMVUZIE-UHFFFAOYSA-M
XLogP-1.94
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 5-1.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,2-dimethyl-3-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
CID 101444934
7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene
CID 177484771
1-(4-methylphenyl)sulfonyl-2-propan-2-ylideneazetidine
CID 101424960
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane
CID 100926262
3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10956008
4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-6-one
CID 164898045
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-ium iodide?
The IUPAC name of 1,2-dimethyl-3-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-ium iodide (CID 11485790) is 1,2-dimethyl-3-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-ium iodide.
What is the SMILES notation for 1,2-dimethyl-3-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-ium iodide?
The canonical SMILES for 1,2-dimethyl-3-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-ium iodide is CC1=[N+](C)CCN1S(=O)(=O)c1ccc(C)cc1.[I-].
What is the InChIKey of 1,2-dimethyl-3-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-ium iodide?
The InChIKey is ZZRALASWMVUZIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N2O2S.HI/c1-10-4-6-12(7-5-10)17(15,16)14-9-8-13(3)11(14)2;/h4-7H,8-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,2-dimethyl-3-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-ium iodide?
1,2-dimethyl-3-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-ium iodide has a molecular weight of 380.25 g/mol, XLogP of -1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-ium iodide is sourced from PubChem (CID 11485790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).